Journal
JOURNAL OF APPLIED PHYSICS
Volume 108, Issue 10, Pages -Publisher
AMER INST PHYSICS
DOI: 10.1063/1.3514089
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Funding
- Key Laboratory for Quantum Engineering and Micro-Nano Energy technology of Hunan Province, Xiangtan University, China
- Education Foundation of Science and Technology Innovation of the Ministry of Education, China [708068]
- Cheung Kong Scholars Programme of China
- National Natural Science Foundation of China [10774127, 10874143, 10974166, 10802071]
- Research Foundation of Education Bureau of Hunan Province, China [10A118, 09A094]
- Specialized Research Fund for the Doctoral Program of Higher Education [200805300003, 10QDZ03, 10QDZ19]
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Based on semiempirical generalized embedded atom method (GEAM), we carried out molecular dynamics and Monte Carlo simulations to study the structural properties of FeCo and FeNi nanoparticles. It is found that these two kinds of nanoparticles possess a new stable quasicore-shell structure, no matter whether they are in molten or condensed state and whether they are prepared by annealing or quenching. In FeCo (FeNi) nanoparticles of various sizes and atom compositions, the quasicore-shell structure is always preferred, with the shell formed only by Fe atoms and the core formed by randomly distributed Co(Ni) and Fe atoms. We have also investigated the formation mechanism of the quasicore-shell structure by energy difference analysis of the pure and doped icosahedra structure of FeCo and FeNi nanoparticles. (C) 2010 American Institute of Physics. [doi: 10.1063/1.3514089]
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